PubChemLite - T6guk68sdc (C28H29Cl2N3O4)

Structural Information

Molecular Formula

SMILES

C1CCN(C1)C[C@H]([C@@H](C2=CC(=C(C=C2)OC3CC3)Cl)O)NC(=O)/C(=N/O)/C4=CC5=C(C=C4)C=C(C=C5)Cl

InChI

InChI=1S/C28H29Cl2N3O4/c29-21-7-5-17-13-19(4-3-18(17)14-21)26(32-36)28(35)31-24(16-33-11-1-2-12-33)27(34)20-6-10-25(23(30)15-20)37-22-8-9-22/h3-7,10,13-15,22,24,27,34,36H,1-2,8-9,11-12,16H2,(H,31,35)/b32-26+/t24-,27-/m1/s1

InChIKey

KKPICUXVKQINHS-CBVQJHSZSA-N

Compound name

(2E)-N-[(1R,2R)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-(6-chloronaphthalen-2-yl)-2-hydroxyiminoacetamide

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	542.16078	210.1
[M+Na]+	564.14272	213.6
[M-H]-	540.14622	218.9
[M+NH4]+	559.18732	211.7
[M+K]+	580.11666	206.7
[M+H-H2O]+	524.15076	202.8
[M+HCOO]-	586.15170	216.9
[M+CH3COO]-	600.16735	215.5
[M+Na-2H]-	562.12817	206.6
[M]+	541.15295	214.4
[M]-	541.15405	214.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

542.16078

210.1

[M+Na]+

564.14272

213.6

[M-H]-

540.14622

218.9

[M+NH4]+

559.18732

211.7

[M+K]+

580.11666

206.7

[M+H-H2O]+

524.15076

202.8

[M+HCOO]-

586.15170

216.9

[M+CH3COO]-

600.16735

215.5

[M+Na-2H]-

562.12817

206.6

[M]+

541.15295

214.4

[M]-

541.15405

214.4

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

T6guk68sdc

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe